4-[(2-aminopyrimidin-5-yl)methyl]-7-(1-benzothiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 495664
• 分子式: C22H20N4O2S
• 平均质量: 404.4848
• 单一同位素质量: 404.1306969
• SMILES: c1(c2cc3c(c(c2)O)OCCN(C3)Cc2cnc(nc2)N)csc2c1cccc2
• Canonical SMILES: Nc1ncc(cn1)CN1CCOc2c(C1)cc(cc2O)c1csc2c1cccc2
• InChI: InChI=1S/C22H20N4O2S/c23-22-24-9-14(10-25-22)11-26-5-6-28-21-16(12-26)7-15(8-19(21)27)18-13-29-20-4-2-1-3-17(18)20/h1-4,7-10,13,27H,5-6,11-12H2,(H2,23,24,25)
• InChIKey: NWWFQHCLDHBJMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-aminopyrimidin-5-yl)methyl]-7-(1-benzothiophen-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 4-[(2-aminopyrimidin-5-yl)methyl]-7-(1-benzothiophen-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 4-[(2-aminopyrimidin-5-yl)methyl]-7-(1-benzothien-3-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.5997
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5630217
• LogD (pH = 7.4): 3.4173386
• Log P: 3.455954
• 摩尔折射率: 115.4754 cm^3
• 极化性: 45.84008 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.57
• LOG S: -4.19
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 3